Molecule FYI-1004532

A

Molecule Summary:

ID: FYI-1004532
Names:
InChIKey: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
SMILES: CC(C)(C)c3cc(n2nc1ccc(Cl)cc1n2)c(O)c(C(C)(C)C)c3

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004532 Edit

Molecule Structure InChIKey: UWSMKYBKUPAEJQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c3cc(n2nc1ccc(Cl)cc1n2)c(O)c(C(C)(C)C)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004532
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3407    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    4.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    2.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18  7  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21  5  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004532-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
   -7.0132    1.0519    0.0039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    2.2637   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.1966   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.9220   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -1.3809   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    2.4572   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -2.5306    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    1.1493   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -1.2259   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -0.0340   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    1.1014   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -1.3132   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    2.2495   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    3.3017    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    3.3845   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.1300   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -2.5864    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -2.5859   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -3.8090   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.4431   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -1.0252   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.1348    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.8317   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    0.3044    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -1.1143   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.0572   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -2.2633   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    3.2183    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    1.7169    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    1.7318   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    2.7110    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    4.1796    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    3.6891    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    4.2666   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7445    3.7704   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -3.5309    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.7819    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -2.5079    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7383    3.0660   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    2.2164    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -2.9137   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -1.6897    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1319👍, 0💬